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. 2011 Jul 15;39(20):8752–8764. doi: 10.1093/nar/gkr537

Figure 7.

Figure 7.

Stabilizing and destabilizing properties of lesions in modified duplexes. (A) The population distribution of the vdW interaction energy between adduct aromatic rings and the neighboring bases. The vdW interaction energies were calculated as described in Supplementary Data. Energies for the cis-B[a]P-dG (B[a]P) and C8-dG-PhIP (PhIP) modified full duplexes (Full) are represented in dark green and purple, and in light green and magenta for the respective deletion duplexes (Del). Mean values and standard deviations (kcal/mol): B[a]P Del, −27.9 ± 2.6; B[a]P Full, −25.5 ± 2.6; PhIP Del, −22.4 ± 2.1; PhIP Full, −19.4 ± 2.2. (B) Trajectory summed hydrogen bond quality index for the C:G base pairs 5′ and 3′ to the lesion in the cis-B[a]P-dG (B[a]P) and C8-dG-PhIP (PhIP) modified deletion (Del) and full (Full) duplexes, and for the C:G base pairs at comparable positions in the unmodified duplex. The trajectory summed hydrogen bond quality indexes were calculated as described in the Supplementary Data. The specific base pairs are labeled at the top of the bars. The bars are color-coded as in Figure 7A.